3-(4-amino-1H-imidazol-5-yl)-1,4-dihydro-1,2,4-triazol-5-one

C5H6N6O — CID 135492638

IUPAC3-(4-amino-1H-imidazol-5-yl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESNc1nc[nH]c1-c1n[nH]c(=O)[nH]1
InChIInChI=1S/C5H6N6O/c6-3-2(7-1-8-3)4-9-5(12)11-10-4/h1H,6H2,(H,7,8)(H2,9,10,11,12)
InChIKeyWUAAXIOHKNBLKM-UHFFFAOYSA-N
MW166.14 g/mol
LogP-0.93
Rot. Bonds1

About 3-(4-amino-1H-imidazol-5-yl)-1,4-dihydro-1,2,4-triazol-5-one

3-(4-amino-1H-imidazol-5-yl)-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 135492638) has the molecular formula C5H6N6O and a molecular weight of 166.14 g/mol. Its IUPAC name is 3-(4-amino-1H-imidazol-5-yl)-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(4-amino-1H-imidazol-5-yl)-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID135492638
Molecular FormulaC5H6N6O
Molecular Weight166.14 g/mol
Exact Mass166.06
IUPAC Name3-(4-amino-1H-imidazol-5-yl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESNc1nc[nH]c1-c1n[nH]c(=O)[nH]1
InChIInChI=1S/C5H6N6O/c6-3-2(7-1-8-3)4-9-5(12)11-10-4/h1H,6H2,(H,7,8)(H2,9,10,11,12)
InChIKeyWUAAXIOHKNBLKM-UHFFFAOYSA-N
XLogP-0.93
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.14
LogP ≤ 5-0.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-1H-imidazol-5-yl)-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-(4-amino-1H-imidazol-5-yl)-1,4-dihydro-1,2,4-triazol-5-one (CID 135492638) is 3-(4-amino-1H-imidazol-5-yl)-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(4-amino-1H-imidazol-5-yl)-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-(4-amino-1H-imidazol-5-yl)-1,4-dihydro-1,2,4-triazol-5-one is Nc1nc[nH]c1-c1n[nH]c(=O)[nH]1.
What is the InChIKey of 3-(4-amino-1H-imidazol-5-yl)-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is WUAAXIOHKNBLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N6O/c6-3-2(7-1-8-3)4-9-5(12)11-10-4/h1H,6H2,(H,7,8)(H2,9,10,11,12).
What are the key properties of 3-(4-amino-1H-imidazol-5-yl)-1,4-dihydro-1,2,4-triazol-5-one?
3-(4-amino-1H-imidazol-5-yl)-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 166.14 g/mol, XLogP of -0.93, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-1H-imidazol-5-yl)-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 135492638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).